NDDO fragment self-consistent field appr
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GyΓΆrgy G. Ferenczy; Jean-Louis Rivail; PΓ©ter R. SurjΓ‘n; GΓ‘bor NΓ‘ray-SzabΓ³
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Article
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1992
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John Wiley and Sons
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English
β 653 KB
A semi-empirical NDDO method, generalized from a similar scheme at the CNDO/2 level developed previously, is presented to treat very large molecules. The extended molecular system is divided into a relatively small subsystem where substantial chemical changes take place and an environment remaining